[QE-users] TB09, TPSS

[Michal Krompiec]

Dear Lorenzo,
Yes, this is exactly what I am doing, and this is the error I'm getting:
Error in routine read_rhog (1):
     error reading file ./s.save/ekin-density

Best,
Michal

On Fri, 8 May 2020 at 10:37, Lorenzo Paulatto <paulatz at gmail.com> wrote:
>
> I think you can do a restart="from_scratch" with startingpot="file", is
> this waht you are doing and causes the error about the missing kinetic
> energy?
>
> cheers
>
> On 5/7/20 10:33 PM, Michal Krompiec wrote:
> > Hello,
> > I know this was discussed here before, but I still haven’t found a
> > satisfactory solution. Can someone share a nontrivial working example of
> > an SCF calculation of a periodic solid with TB09? If I start “from
> > scratch”, SCF diverges. Previously it was suggested to start from a
> > density calculated with a different functional, but when I try to read
> > in PBE density, it complains that it cannot read the kinetic energy file
> > (which obviously cannot be there). Same problem with TPSS. I was using
> > pseudo-dojo NC pseudos for PBE - could this be the source of the
> > problem? Should TPSS or SCAN pseudos work better (and where do I get
> > them from)?
> > Thanks,
> > Michal Krompiec
> > Merck KGaA
> >
> >
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>
> --
> Lorenzo Paulatto - Paris
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