handling of SCF not converged if walltime not exceeded #224
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yakutovicha
approved these changes
Jan 28, 2025
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Handling of calculations where SCF not converged but walltime was not exceeded.
After version 9.1 this will also trigger an ABORT, in this case we add to the input IGNORE_CONVERGENCE_FAILURE in case RUN_TYPE is GEO_OPT.