[Pw_forum] Pseudopotential combination

2014-05-17 Thread Elliot Menkah
Thank you Axel. On 05/17/2014 02:46 PM, Axel Kohlmeyer wrote: > > > > On Sat, May 17, 2014 at 9:56 AM, Elliot Menkah > mailto:elliotsmenkah at yahoo.com>> wrote: > > Hello Everyone, > > I'm making an adsorption study of carbon monoxide(CO) on pure > nickel(Ni) surfaces. > I use t

[Pw_forum] Pseudopotential combination

2014-05-17 Thread Elliot Menkah
Hello Everyone, I'm making an adsorption study of carbon monoxide(CO) on pure nickel(Ni) surfaces. I use the pseudopotential Ni.pbe-nd-rrkjus.UPF to optimized the pure nickel system. Is it wrong to use C.pbe-van_ak.UPF for carbon and O.pbe-van_ak.UPF for the oxygen rather than using C.pbe-rrkju

[Pw_forum] Pseudopotential combination

2014-05-17 Thread Axel Kohlmeyer
On Sat, May 17, 2014 at 9:56 AM, Elliot Menkah wrote: > Hello Everyone, > > I'm making an adsorption study of carbon monoxide(CO) on pure nickel(Ni) > surfaces. > I use the pseudopotential Ni.pbe-nd-rrkjus.UPF to optimized the pure > nickel system. > Is it wrong to use C.pbe-van_ak.UPF for carbon

[Pw_forum] Pseudopotential combination

2014-05-16 Thread Elliot Menkah
Hello Everyone, I'm making an adsorption study of carbon monoxide(CO) on pure nickel(Ni) surfaces. I use the pseudopotential Ni.pbe-nd-rrkjus.UPF to optimized the pure nickel system. Is it wrong to use C.pbe-van_ak.UPF for carbon and O.pbe-van_ak.UPF for the oxygen rather than using C.pbe-rrkj