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[verstraete@pcpm.ucl.ac.be]

Hi,

both your ecut and your kpoints might not yet be converged: for optimal 
convergence of FCC systems, you need shifts (Monkhorst Pack) like
nshiftk 4
shiftk 0.5 0.5 0.5 
       0.0 0.5 0.5
       0.5 0.0 0.5
       0.5 0.5 0.0

and even 8x8x8 might not be enough. For Au a colleague has gone to 
12x12x12 and even higher. However your gold looks fairly good, depending 
on what method was used in the other simulation.

For silver (a priori like Au) I needed a 50 Ha cutoff for good 
results.

Ciao

Matthieu

-- 
===================================================================
Matthieu Verstraete               mailto:verstraete@pcpm.ucl.ac.be 
PCPM, Boltzmann, pl. Croix du Sud, 1            tel: 010/ 47 86 81
B-1348 Louvain-la-Neuve  Belgium                fax: 010/ 47 34 52