next up previous contents
Next: 7.16 pw.x stops with Up: 7 Troubleshooting Previous: 7.14 pw.x yields weird Contents

7.15 pw.x stops with error message "the system is metallic, specify occupations"

You did not specify state occupations, but you need to, since your system appears to have an odd number of electrons. The variable controlling how metallicity is treated is occupations in namelist &SYSTEM. The default, occupations='fixed', occupies the lowest nelec/2 states and works only for insulators with a gap. In all other cases, use 'smearing' or 'tetrahedra'. See file INPUT_PW for more details.



Paolo Giannozzi 2009-10-01