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7.20 pw.x does not find all the symmetries you expected

pw.x determines first the symmetry operations (rotations) of the Bravais lattice; then checks which of these are symmetry operations of the system (including if needed fractional translations). This is done by rotating (and translating if needed) the atoms in the unit cell and verifying if the rotated unit cell coincides with the original one.

Assuming that your coordinates are correct (please carefully check!), you may not find all the symmetries you expect because:


next up previous contents
Next: 7.21 warning: 'symmetry operation Up: 7 Troubleshooting Previous: 7.19 the FFT grids Contents
Paolo Giannozzi 2010-04-08