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General Questions and Answers / scf failed
« on: October 20, 2011, 14:44 »
When I calculated a two probe system, the scf process failed.
At the beginning of the calculation, there was a warning: The provided initial state parameter has no pre-calculated data. Proceeding without setting an initial state.
And then, the density matrix calculation of the two electrode converged in 15 steps. But further calculation failed with a message "This application has requested the Runtime to terminate it in an unusual way.Please contact the application's support team for more information."
Can anybody meet with similar problems and how can you solve it?
At the beginning of the calculation, there was a warning: The provided initial state parameter has no pre-calculated data. Proceeding without setting an initial state.
And then, the density matrix calculation of the two electrode converged in 15 steps. But further calculation failed with a message "This application has requested the Runtime to terminate it in an unusual way.Please contact the application's support team for more information."
Can anybody meet with similar problems and how can you solve it?