[Wien] total energy of indevudual atom for cohesion energy

[Stefaan Cottenier]

>first, the Scf cycle give this message
>*excuting run-lapw -cc 0.0001
>*return key to continue
>so i have decrease the Gmax and the SCF cycle start
>and after 20 iterations i have no convergence !!
>
Not surprising, such a calculation may take 100-200-... iterations to 
converge, and a small mixing value might be needed (<0.01).

>and i have an other question: why we choose the FCC
>structure ? (can we choose other structur?)
>  
>
Your 'individual' atom apears now with fcc symmetry, i.e. every atom has 
12 'neighbours' at very large distances. These 12 neighbours form a more 
spherical-like environment than e.g. the 8 neighbours in bcc.

Stefaan


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