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Subsections

11.6 Frequent errors during execution

11.6.0.1 Why is the code saying Wrong atomic coordinates?

Because they are: two or more atoms in the list of atoms have overlapping, or anyway too close, positions. Can't you see why? look better (or use XCrySDen: see above) and remember that the code checks periodic images as well.

11.6.0.2 The code stops with an error in davcio

Possible reasons: disk is full; outdir is not writable for any reason; you changed some parameter(s) in the input (like wf_collect, or the number of processors/pools) without doing a bit of cleanup in your temporary files; you were running more than one instance of pw.x in the same temporary directory with the same file names.

11.6.0.3 The code stops with a wrong charge error

In most cases: you are treating a metallic system as if it were insulating.



Paolo Giannozzi 2010-06-24