[Pw_forum] rebuilding ONCV PPs with PP_PSWFC for projwfc.x

[Paolo Giannozzi]

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 file

Paolo

On Mon, Oct 17, 2016 at 7:34 AM, Christoph Wolf(신소재공학과) <
chwolf at postech.ac.kr> 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
>
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>



-- 
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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