QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: fee on October 20, 2011, 14:44

Title: scf failed
Post by: fee 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?

Title: Re: scf failed
Post by: Anders Blom on October 20, 2011, 20:13

As always, it's impossible to guess what kind of geometry you try to run, with what parameters, which version of ATK you use, what computer you have (how much memory), if you run in parallel or serial, etc, etc. All of this influences what happens, and why something can go wrong, and the solution.

Generically speaking, the initial warning is not a problem, and the runtime error usually occurs because you run out of memory.