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Possible reasons:
- serious error in data, such as bad number of electrons,
insufficient number of bands, absurd value of broadening;
- the Fermi energy is found by bisection assuming that the
integrated DOS N(E ) is an increasing function of the energy. This
is not guaranteed for Methfessel-Paxton smearing of order 1 and can
give problems when very few k-points are used. Use some other
smearing function: simple Gaussian broadening or, better,
Marzari-Vanderbilt 'cold smearing'.
Paolo Giannozzi
2010-04-08