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we employ the ultrasoft pseudopentials introduced by Vanderbilt for the interactions of the electrons with the ion cores, together with generalized gradient approximation (GGA) for exchange-correlation functional in the scheme of Perdew¨CBueke¨CErnzerhof (PBE).
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Originally posted by Huanhuan5360 at 2009-10-30 20:16:
we employ the ultrasoft pseudopentials introduced by Vanderbilt for the interactions of the electrons with the ion cores, together with generalized gradient approximation (GGA) for exchange-correla ...

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