Quick (maybe) and dirty solution: If you know which real-space grid is used
in the SG15 PP, generate with QE ("atomic" code) a similar PP with the same
grid, borrow the <PP_PSWFC> section from the UPF filePaolo On Mon, Oct 17, 2016 at 7:34 AM, Christoph Wolf(신소재공학과) < [email protected]> wrote: > Dear all! > > > > I have recently started using Harmann’s SG15 optimized norm-conserving PPs > (http://www.quantum-simulation.org/potentials/sg15_oncv/). > > > > They give very nice “out of the box” band structures and lattice constants > whilst using small cutoffs. I have to use a NC PP because of further > processing using YAMBO which currently only supports NC. > > > > The only drawback is the empty > > > > <PP_PSWFC> > > </PP_PSWFC> > > > > section in the PP files leading to projwfc.x echoing “Cannot project on > zero atomic wavefunctions!” (self-explanatory). Projected wavefunctions > give, however, nice plots for the VBM and CBM in terms of the involved > orbitals. > > I wonder if it is possible (and if someone has experience with..) > re-building the PP including this section. The program for building the PP > is available from http://www.mat-simresearch.com/oncvpsp-3.2.3.tar.gz but > I am not sure what to look for in the manual. An annotated example is > delivered with the program (and attached); maybe someone can give it a > quick look? > > > > Your help and advice is, as always, very much appreciated! > > > > Yours, > > Chris > > > > Christoph Wolf > > POSTECH University, Pohang, South Korea > > Department of Materials Science and Engineering > > > > > 30POSTECH > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- 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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