QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: huangshenjie on March 5, 2013, 13:50

Title: The device calculation converged in 0 step
Post by: huangshenjie on March 5, 2013, 13:50

Dear all, during my calculation, the device calculation converged in step 0. Is that possible? ?

ps: the tolerence is 1e-5 and kpoints is 3*3*100

Title: Re: The device calculation converged in 0 step
Post by: Anders Blom on March 5, 2013, 14:04

Who knows. You haven't provided any details.

But if it's a semi-empirical calculation you have make it self-consistent to get proper results.