[Pw_forum] Adsorption energy calculation with cp.x and pw.x?

[Rolly Ng]

Dear Prof. Paolo and Dr. Furlan,

I read about your article published in PCCP, DOI:10.1039/c3cp50696g, 
about NO2 adsorption with graphene-Rh cluster.

I understand that molecular dynamic was performed with cp.x and 
geometrical optimization was performed with pw.x.

I known that pw.x can calculate the adsorption energy of NO2 on graphene 
at ground state. By ground state, I believe it refers to temperature at 0 K.

If cp.x was used to compute the molecular dynamics at elevated 
temperature of 300 K and the MD duration was 2 picoseconds. Can I use a 
single point scf calculation (with pw.x) to get the adsorption energy of 
the final trajectory (the pdb file)?

I have doubt because I believe scf calculation is to compute the 
electronic interaction at ground state but the final trajectory was 
obtained from elevated temperature (excited state?).

If pw.x is not suitable to compute the adsorption energy at elevated 
temperature, should I do the adsorption energy computation with cp.x. It 
will take much longer time for molecular dynamics with each part of the 
adsorption system.

Thanks,
Rolly

-- 
PhD. Research Fellow,
Dept. of Physics & Materials Science,
City University of Hong Kong
Tel: +852 3442 4000
Fax: +852 3442 0538