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General Questions and Answers / Re: Kramers-Kroning relation
« on: January 4, 2019, 08:30 »
How do you calculate the dipole matrix? What does Enm represent ?
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NEB methodology can find the energy barrier for any process that is contingent on one or more atoms moving in a constrained way from one stable state to another.
Good news .
So how can I do that?
Did you do it with 'Scaled points' style or 'Lines'? I was able to tune the band thickness after switching to 'Scaled points', at least for the test calculation I did.
It would be helpful to debug these thing, if you let us know what version of QuantumATK you are using and on which operating system running it.Version 2018.06-SP1-1
If possible, please post your python script.I will send you the script.
The band structure is correctly given, as well as the projections visualized with fat bands.
As I said the projections are correctly computed.