Hi All,
I am running an AB-initio MD simulation to calculate the cohesive energy for a
CuAu nanoalloy.
The cohesive energy calculation results for the bulk Cu and Au are as follows:
Element DFT Auth. Ec-Calc. (ev)
Ec-Exp. (ev)
Cu GGA PBE 3.53
3.54
Cu LDA CA 4.25
3.54
Au RGGA PBE 2.96
3.93
Au RLDA CA 4.09
3.93
>From the above table GGA gives the best value for Cu and RLDA gives the best
>value for Au. In this case would mixing GGA & LDA, using the hybrid
>functional XC.hybrid in SIESTA, be more desirable than using either GGA or LDA
>for both metals.
Best Regards,
