Author Topic: Bug of version 2017.0?  (Read 1300 times)

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Offline Roc

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Bug of version 2017.0?
« on: July 30, 2017, 15:08 »
Dear Sir,

Have you found any bugs for the latest version 2017.0 ?   When we do the examples about mobility, we obtain some differnt results from the example(http://docs.quantumwise.com/tutorials/mobility/mobility.html.) .  For instance, 1. the EPC is strange, like the following which are obtained by Full and Iso methods, respectively,;  2. Importantly, we obtain the mobilty 4.61e+05 cm^2/(V*s)  by  (k,q)-dependent method,  and 2.34e+05 cm^2/(V*s) by E-dependent method.    So, 1. are there a bug for the new version 2017.0; 2. It seems that there are somes errors in the mobility examples; 3. maybe there are some wrong parameters in our scripts.    Thank you very much.



Offline Jess Wellendorff

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Re: Bug of version 2017.0?
« Reply #1 on: August 2, 2017, 08:37 »
We are currently investigating this. Could you attach the scripts giving the results you mention? Thanks!

Offline Roc

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Re: Bug of version 2017.0?
« Reply #2 on: August 2, 2017, 12:30 »
Dear Jess,

Here are the scripts following the examples of mobility.   Could you have me to evaluate the scripts, which parameters need to be corrected. Thank you.

Offline Roc

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Re: Bug of version 2017.0?
« Reply #3 on: August 2, 2017, 12:31 »
Dear Jess,
Here is the fifth script to calculate the final mobility.

Offline Daniele Stradi

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Re: Bug of version 2017.0?
« Reply #4 on: August 11, 2017, 11:21 »
Hi,

the errors you experienced are due to the fact that the tutorial was strongly outdated (it was done using ATK 2015.1), and did not reflect anymore the current implementation of the methods based on the Boltzmann Transport Equation to calculate the phonon-limited mobility. More specifically, the most important improvement is that ATK now makes full use of sparse matrices for the evaluation and storage of the electron-phonon coupling elements.

We have updated the tutorial, which now focuses specifically on the use of ATK for the efficient calculation of the phonon-limited mobility:
http://docs.quantumwise.com/tutorials/mobility/mobility.html


As you will see, the section on the use of the electron-phonon coupling analyzer for the analysis of the electron-phonon couplings is gone. The reason is that the workflow for this analysis has slightly changed with respect to ATK 2015.1, and will be part of a separate tutorial, which has already been planned. If you still want to perform this analysis before the tutorial is online, I suggest you to read carefully the chapter "Usage Examples" in the section about the ElectronPhononCoupling class in the ATK manual:
http://docs.quantumwise.com/manuals/Types/ElectronPhononCoupling/ElectronPhononCoupling.html


Citing literally:
"to visually ananlyze the coupling matrix elements with the ElectronPhononCoupling analyzer, it is advantagerous to calculate the matrix elements for all (k,q)-points. This is achieved by specifying a large energy tolerance, ‘energy_tolerance=100*eV’, like in the script below. In that case it will also be advantagerous to use a dense matrix representation. This can be specified by setting ‘store_dense_coupling_matrices=True’."

Regards,
Daniele.