[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
http://people.sissa.it/~degironc/QE-Tutorial-less-old/tutorial_cp.htm.
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,
POSTECH,
South Korea
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task # 2 from init_dimensions : error # 1
nr1b, nr2b, nr3b must be given for ultrasoft and core corrected pp
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