[QE-users] TB09, TPSS

[Lorenzo Paulatto]

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