[CPMD-list] How to handle Disorder in Solids with CPMD?

[osirixu-cpmd at yahoo.com.cn]

Dear cpmders,

     Many crystal structures possess static positional
disorder. There are two cases, including the
fractional occupation (e.g. ice Ih) and mixture atoms
in one atomic site (e.g. metallic alloys, disordered
minerals, etc.). Are there any good way to handle the
disorder in solids with CPMD, beside of using large
ordered supercells?
     
     As I know, there are some approaches for dealing
with disorder in ab initio calculations, such as the
Virtual crystal approximation (VCA), Coherent
potential approximation (CPA), and "Computational
alchemy". Are there any approach implemented in CPMD?
     
     Best!
     
     Sincerely yours,
       Rex


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