[CPMD-list] about pade functional

[Hong Won Keon]

Hi, CPMD users,

 

I'd like to get lattice constant of Pt bulk

Among PPs provided in CPMD, I could find Pt PP only at SG PPs with pade.

There 2 kinds of PP - Pt-q10 & Pt-q18. 

My questions are:

First, on pade functional. How to describe it in FUNCTIONAL keyword? Is
it PADE or LDA?

Second, which of two are more reliable? Is there anyone who tried the
same thing - getting lattice constant with this PPs?

Third, is there any better PPs of Pt with PBE functional or else?

Fourth, is it ok to mix up functionals, i.e. PBE with PADE(LDA), or PPs,
i.e. SG with TM with same functional?

 

Thanks in advance

 

HONG W.K.

 

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