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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