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Subsections

8.5 Frequent errors during execution

8.5.0.1 ''Why is the code saying "Wrong atomic coordinates"?''

'''A:''' 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 (use XCrysDen: see above) and remember that the code checks periodic images as well.

8.5.0.2 ''The code stops with an "error reading namelist xxxx"''

'''A:''' Most likely there is a misspelled variable in namelist xxxx. If there isn't any (have you looked carefully? really?? REALLY???), beware control characters like DOS M (control-M): they can confuse the namelist-reading code.

If this message concerns the first namelist to be read (usually "&control"), and if you are running in parallel: try "code -inp input_file" instead of "code< input_file". Some MPI libraries do not properly handle input redirection.

8.5.0.3 ''The code stops with an "error in davcio"''

'''A:''' Possible reasons: disk is full; outdir does not exist; outdir exists but is not a directory (i.e. it is a file) or it is not writable; 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.

8.5.0.4 ''The code stops with a "wrong charge" error''

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


next up previous contents
Next: 8.6 Self Consistency Up: 8 Frequently Asked Questions Previous: 8.4 Parallel execution Contents
Paolo Giannozzi 2009-10-01