[QE-users] workaround for projwfc with SG15 ONCV

[Lorenzo Paulatto]

It is possible to reproduce the sg15 pseudos, using the input files
provided on their website and the specific old version of the oncv code.
Using any other version of oncv can produce ghost states

-- 
Lorenzo Paulatto

On Fri, 19 Feb 2021, 08:51 Zeeshan Ahmad, <azeeshan at uchicago.edu> wrote:

> Hi,
>
> I ran a calculation using SG15 ONCV pseudopotentials (for one of the
> elements) which don't have the PSWFC section for projwfc.x. My system
> contains Pb and I atoms, out of the pseudopotential for I was taken from
> https://github.com/pipidog/ONCVPSP (FR SG15, contains the PSWFC section)
> but the Pb psuedopotential was Pb_ONCV_PBE_FR-1.0.upf and does not
> contain PSWFC section.
>
> To get projwfc running (without rerunning the expensive hybrid scf
> calculation), I regenerated the FR pseudopotential for Pb with
> oncvpsp-3.3.1 version and with the same mesh size (There is still
> difference in total_psenergy in PP_HEADER). Using this pseudopotential, I
> added the PSWFC section in the used Pb pseudopotential located in
> outdir/prefix.save/. However, when I run projwfc.x, I get the following
> error:
>
> Error in routine fill_nlmchi (1):
>      wrong # of atomic wfcs
>
> On checking, the value of nwfc is 256 and the value of natomwfc is 128,
> equal to the value from beginning of output file:
>
> "    Starting wfcs are  112 randomized atomic wfcs +  108 random wfcs”
>
> So, it seems there is no possibility of hacking my way into running
> projwfc.x and I would have to rerun the scf calculation with the new
> pseuodopotential?
>
> Also, when I run projwfc.x without adding PSWFC section to Pb
> pseudopotential located in outdir/prefix.save/, the projwfc runs without
> giving an error but it assumes all atoms are I. Is this a bug?
>
>
> Thanks,
> Zeeshan
>
> --
> Zeeshan Ahmad
> Postdoctoral Researcher
> Pritzker School of Molecular Engineering
> University of Chicago
>
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