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Author Topic: 2016.4 vs 2018.06 sp1  (Read 2432 times)

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Offline pervanem

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2016.4 vs 2018.06 sp1
« on: September 21, 2018, 14:20 »
Hello,
I performed the NEGF calculation (IV-Characteristics)  and transmisionspectrum....
But results are different from each other...default settings are almost same 2018.06 with 2016.4..
Why? which is more accurate?
Can you help me?
 related pictures was attached.
« Last Edit: September 21, 2018, 14:26 by pervanem »
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Offline pervanem

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Re: 2016.4 vs 2018.06 sp1
« Reply #1 on: September 21, 2018, 14:23 »
continued
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Offline pervanem

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Re: 2016.4 vs 2018.06 sp1
« Reply #2 on: September 21, 2018, 14:23 »
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Offline Petr Khomyakov

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Re: 2016.4 vs 2018.06 sp1
« Reply #3 on: September 21, 2018, 15:53 »
There are at least two defaults that have been changed: pseudopotential/basis set (FHI/DZP in 2016.4) and electron temperature (300K in 2016.4) .

In 2018, 'Electron temperature' parameter is called 'Broadening' (which is 1000 K in 2018) to reflect the fact that this is not a real electron temperature, but rather a numerical parameter to make SCF convergence smoother with respect to the number of k-points.

In 2018, the default pseudopotential/basis set is pseudoDojo/Medium.
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