The first half of plane-wave components have spin up, the second half spin down. Note that each wavefunction is a vector of length 2*npwx and that plane-wave components for k-point "ik" run from 1 to ngk(ik) (spin up) and from npwx+1 to npwx+ngk(ik) (spin down) (npwx is the maximum value of ngk(ik)), so there is a "hole" in the middle
Paolo On Tue, Aug 6, 2019 at 4:04 PM Suguru Ito <[email protected]> wrote: > Dear all, > > I am a new user of Quantum Espresso (I was previously using ABINIT), and > now I am performing a non-collinear calculation on topological insulator > slabs with spin-orbit coupling implemented. For further analyses, I > would like to get data of spinor wave-functions. Thanks to the archives, > I succeeded in extracting ascii files of wave functions with specific > energy and k-point values. However, it seems that the file does not > include information of spinor components... Is there any way to extract > a complete form of spinor wave-functions? > > I would appreciate your kind support. > > Best regards, > Suguru Ito > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users > -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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