Hello, If you want to do spectroscopy with the xspectra code, it does not work like that. You do not need an all-electron pseudopotential, but a pseudo generated with a 1s1 core.
-- Lorenzo Paulatto On Fri, 31 May 2019, 07:35 emin klc, <[email protected]> wrote: > Dear QE experts, > > I have tried to generate an Ga Pseudopotentials for theoretical > spectroscopy by ld1.x. > Firstly, I need to have all electron (AE) wave functions including 1s 2s > 2p 3s 3p core states and valence states. > I'm having some troubles since the output file (ld1.wfc) only gives 2s 2p > 3s 3p as a core states except for 1s, but which is important for K edge > spectroscopy. > I include below my input file for generating all electron wave functions. > > Could you say what is wrong with my input? > ----------------------- > &input > title = 'Ga', > iswitch = 1, > rel = 1, > zed = 31.0, > config = '[Ar] 4s2 4p1 3d10.0', > dft = 'PBE' > ------------------------ > > Mehmet Emin Kilic, PhD > > > _______________________________________________ > 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
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