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7.32 ph.x says 'occupation numbers probably wrong' and continues; or 'phonon + tetrahedra not implemented' and stops

You have a metallic or spin-polarized system but occupations are not set to 'smearing'. Note that the correct way to calculate occupancies must be specified in the input data of the non-selfconsistent calculation, if the phonon code reads data from it. The non-selfconsistent calculation will not use this information but the phonon code will.



Paolo Giannozzi 2010-04-08