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7.17 pw.x yields 'internal error: cannot braket Ef' message in efermit, then stops because 'charge is incorrect'

There is either a serious error in data (bad number of electrons, insufficient number of bands), or too few tetrahedra (i.e. k-points). The tetrahedron method may become unstable in the latter case, especially if the bands are very narrow. Remember that tetrahedra should be used only in conjunction with uniform k-point grids.



Paolo Giannozzi 2010-04-08