[Pw_forum] choice of the pseudo, Ni(110)

[Paolo Giannozzi]

On Tuesday 22 February 2005 16:17, Varki Pagan (Peressi) wrote:

> first used pseudo : [...]
>           Perdew-Zunger (LDA) exch-corr
> [...] obtaining a0 = 6.47 alat and Emin =  -85.72192 Ry

> second used pseudo : [...]
>           Perdew-Burke-Ernzerhof (PBE) exch-corr
> [...] obtaining a0 = 6.66 alat and Emin = -85.89509 Ry

"different exchange-correlation" is something more than simply 
"different pseudos". It is well known that gradient-corrected 
functionals (like PBE) tend to yield larger equilibrium lattice
parameters than LDA.

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Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
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