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Messages - Petr Khomyakov

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Questions and Answers / Re: Dipole Transition probability
« on: September 12, 2019, 15:51 »
At the moment, there is no implemented feature in QuantumATK to output dipole matrix elements, even so it is indeed computed in Optical Spectrum analysis object.

Questions and Answers / Re: VNL crashes - problems with Builder
« on: September 9, 2019, 14:53 »
I suggest reporting this issue directly to

Questions and Answers / Re: VNL crashes - problems with Builder
« on: September 9, 2019, 09:27 »
Please could you post a file that gives rise to a crash of the Builder?

Questions and Answers / Re: spin transfer torque - reg.
« on: September 9, 2019, 09:24 »
Please attach the script for this calculation and the corresponding log file.

Questions and Answers / Re: diffusion energy
« on: September 4, 2019, 16:11 »
Please describe what you want to calculate in more detail.

For bulk configuration, one may use the PDOS analysis object to calculate local DOS, see

Questions and Answers / Re: Desorption energy
« on: September 3, 2019, 12:07 »
Please define the quantity you want to calculate for your particular problem. 

I have not seen your PLDOS, but, in general, one should be aware that PLDOS does not show any states in the central region that do not couple to either left or right electrode states. 

General Questions / Re: ATK output file netCDF
« on: September 3, 2019, 11:56 »
You may have a look at our documentation, and, for mobility functionality in QuantumATK.

Questions and Answers / Re: Li+
« on: July 19, 2019, 15:07 »
I guess it is technically possible for any element of the Periodic Table, including Li atoms. The question is whether doped Li is representative for Li+ in the particular study of interest, which is not described in the original post.

Questions and Answers / Re: Submit Bug
« on: July 18, 2019, 13:15 »
Please could you send your description of the bug together with the python scripts (and related log files) you used for computing fat band structures in QATK-2018 and 2019  to Thank you.

For modeling a single CNT, you should use a single (Gamma) k-point in the lateral directions, and check if the results converge with respect to vacuum padding thickness.

It is required to accurately compute the Fermi energy in the electrodes. It is impossible to say exactly how many points you need, as it is a matter of convergence tests. Typically, if you have convergence issues with SCF device calculation, one of the possible reasons for that is inaccurately-computed Fermi level. In general, one should also converge the k-point sampling in the lateral directions as well - for CNT, that would just mean that you should have sufficiently thick vacuum padding around the tube to avoid spurious interaction between periodic images of CNT.

For license issues, please send your request to

Please upload log files related to the calculations as well.  Note that 2016.4 is no longer supported version.

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