[Pw_forum] Any special treatments for DFT-D2 and DFT-TS ?

[Francesco Pelizza]

Hi dears,

I am wondering if when you want to use the input_dft='dft+d2' 
input_dft='dft+ts', you also need to take account of special factors to 
properly run a simulation?

I ask this because I have a general problem in using these XC-f 
corrections, for many different systems as pure metals or oxided metals 
crystals, pervoskites, organic polymer (vdW should be really matter only 
in polymers where there are axis not constrained by chemical bonds as in 
metals), I can not conclude a VC-relaxation, it always crashes because 
the cell becomes so small that more or less 30 k-points are too much to 
fit the cell.

The only thing I change to use this XC-f (in respect of other 
simulations for the same system with different XC-f) is giving 
explicitly the flag "input_dft" with Grimme or Tkatchenko-Scheffler 
dispersion forces correction (dft+d2 of dft+ts respectively), but it 
never works.

So, Am I probably missing something on input files settings to let these 
XC-f to do their jobs?

Thank you very much for the time and patience !

Kindest Regards

Francesco


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