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Author Topic: The device calculation converged in 0 step  (Read 1302 times)

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Offline huangshenjie

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The device calculation converged in 0 step
« 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
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Offline Anders Blom

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Re: The device calculation converged in 0 step
« Reply #1 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.
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