[Pw_forum] PAW and CPMD

m.g.p.krishna at chem.leidenuniv.nl m.g.p.krishna at chem.leidenuniv.nl
Wed Jun 1 06:10:14 CEST 2011

Dear List,

I have simple question on CPMD in Quantum Espresso (V4.3). Can we use  
PAW pseudopotentials (psp) to perform CPMD (i.e. using cp.x) ? I tried  
but failed. I used the (water-) examples from  

It finely works with: O.BLYP.UPF and H.fpmd.UPF psp. files and shows  
the below error messages when I  change the psps, viz.,  
O.pbe-paw_kj.UPF  and H.pbe-paw_kj.UPF .

Have any idea on it?
If we can?t , what really block PAW from CPMD? (And I suppose PLUMED  
cannot also do any PAW based free energy calculations. Isn?t?)

With thanks and regards

Krishna Mohan G. P.
Center for Superfunctional Materials,
South Korea

      task #         2     from  init_dimensions  : error #         1
       nr1b, nr2b, nr3b must be given for ultrasoft and core corrected pp

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