modifiy input file for troublesome lambda values

ferchault / APDFT

APDFT calculates quantumchemical results for many molecules at once.

https://ferchault.github.io/APDFT/

GNU General Public License v3.0

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Closed michasahre closed 3 years ago

michasahre commented 3 years ago

when do calculations crash (low lambda values)? is initialize random the best option?

michasahre commented 3 years ago

get all directories for which core was dumped

add wavefunction random to input file, resubmit

identify error message