[CPMD-list] CPMD+PAW?

[Charles Chen]

Dear CPMD users,

I am just a beginner here in CPMD.

I am working some TiO2 surface system and I noticed there are quite a 
lot of papers on this topic. In the attached two, the authors mentioned 
the simulation is done with MD within CP approaches. The electron-ion 
interaction is described by ultrasoft pseudopotentials. Plane wave basis 
set cutoff for the smooth part is 25Ry while for the augmented density 
is 200 Ry. When I check the CPMD manual, there is one cutoff value need 
be specified and it seems to be the former on (25Ry) for USPP. So, where 
to specify the other one? Or the "MD within CP approaches" does not 
refer to CPMD?

BTW: I am still with CPMD 3.9.1

Thanks!

Charles

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NMR		Dr. Qiang "Charles" Chen		    NMR
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NMR  		University of North Carolina		    NMR
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NMR		Chapel Hill, NC 27599-3255		    NMR
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