a GEO_OPT calculation of calcite

Matt W MattWa... at gmail.com
Thu May 7 13:16:43 UTC 2015


your input started running OK for me. Couple of things that might help:

Remove the STRESS_TENSOR NUMERICAL - you never want that, maybe 
STRESS_TENSOR ANALYTICAL if doing a cell optimization.
Your cutoff is much too low for the BLYP functional and the elements in the 
system - this might be the cause of the problem later on. Increase the 
cutoff to at least 500 Ry, probably more. Check that the "Electronic 
density on regular grids:       -767.9999808982        0.0000191018" is 
correct to at least 6 or 7 figures as a rough idea.

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