Author Topic: SlaterKoster Parameters for Tungsten  (Read 338 times)

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Offline paullapham95

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SlaterKoster Parameters for Tungsten
« on: October 31, 2019, 12:57 »
Hello,

I was hoping somebody could help.
 I am currently attempting to do transport calculations on a molecule that contains Tungsten, due to the size of the system I wanted to attempt DFTB/ Slater-Koster to gain some computational speed. However there doesn't seem to be any SlaterKosterTables for Tungsten. Does anyone have any suggestions on how I can use this method on Tungsten containing system?

Is there anyway to fit parameters from previous DFT Geometry Optimisation calculations on the Molecule?

Thanks in Advance
« Last Edit: October 31, 2019, 13:00 by paullapham95 »

Offline Petr Khomyakov

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Re: SlaterKoster Parameters for Tungsten
« Reply #1 on: November 4, 2019, 10:27 »
Please take a look at this tutorial on how to manually define custom Slater-Koster parameters https://docs.quantumatk.com/tutorials/slater_koster/slater_koster.html.

Offline narin

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Re: SlaterKoster Parameters for Tungsten
« Reply #2 on: October 7, 2020, 03:01 »
Is the DFTB simulation valid when done with the no SCF option?

Offline Petr Khomyakov

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Re: SlaterKoster Parameters for Tungsten
« Reply #3 on: October 19, 2020, 11:28 »
In general, I would say that one should do SCF. To really validate Non-SCF, one would have to benchmark it against SCF-obtained results I think.