I'm not expert about HDF5 files, however because you are seeking for wave function coefficients, the answer might be that, as explained for example here https://www.quantum-espresso.org/Doc/pw_user_guide/node10.html#SECTION00043030000000000000 when spin-orbit is turned on the wave functions are two-component spinors. This also reflect the fact that, with nelec electrons, the ground-state density suffices nelec/2 Kohn-Sham states (using spin degeneracy) in the absence of spin-orbit coupling, whereas including the latter you need to compute (for semiconductors) at least nelec states.
Giovanni -- Giovanni Cantele, PhD CNR-SPIN c/o Dipartimento di Fisica Universita' di Napoli "Federico II" Complesso Universitario M. S. Angelo - Ed. 6 Via Cintia, I-80126, Napoli, Italy e-mail: [email protected] <[email protected]> Phone: +39 081 676910 Skype contact: giocan74 ResearcherID: http://www.researcherid.com/rid/A-1951-2009 Web page: https://sites.google.com/view/giovanni-cantele/home Il giorno lun 11 dic 2023 alle ore 13:49 Alireza Shabani via users < [email protected]> ha scritto: > Dear QE users, > > I am going to calculate the spatial dependency of the wave function from > the output HDF5 files from QE (for one specific k-point, such as Gamma). I > know that the number 'evc' should be twice the 'Miller Indices' because it > includes real and imaginary coefficients in the wave function: psi = sigma > (C_real + i C_imag) * exp(iG.r). > > Everything looks fine, and I can calculate the wave function in a normal > DFT calculation (I mean without spin-orbit coupling!!). But, when I use > spin-orbit coupling, the number of 'evc' in the final .hdf5 file becomes > four times the 'Miller Indices.' For instance, if I have 100 'Miller > Indices, ' I will have 400 'evc' which is a bit confusing. Does anybody > know how we can interpret it? > > Thank you for your suggestions. > > > > Kind regards, > > Alireza Shabani > > Postdoc researcher, > Denmark Technical University > Copenhagen, Denmark > > > _______________________________________________ > The Quantum ESPRESSO community stands by the Ukrainian > people and expresses its concerns about the devastating > effects that the Russian military offensive has on their > country and on the free and peaceful scientific, cultural, > and economic cooperation amongst peoples > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users >
_______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
