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Why default k_A, k_B, k_C values vary for bulk and for device?
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Topic: Why default k_A, k_B, k_C values vary for bulk and for device? (Read 2869 times)
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qweasel
Regular QuantumATK user
Posts: 21
Reputation: 0
Why default k_A, k_B, k_C values vary for bulk and for device?
«
on:
February 14, 2017, 01:03 »
When a simple bulk structure is sent to the script generator, the default values for k-point sampling density are k
A
=k
B
=k
C
=2, while for a device the default values are k
A
=k
B
=2, k
C
=400. Why the difference?
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Anders Blom
QuantumATK Staff
Supreme QuantumATK Wizard
Posts: 5565
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Re: Why default k_A, k_B, k_C values vary for bulk and for device?
«
Reply #1 on:
February 14, 2017, 01:21 »
See
http://quantumwise.com/support/tutorials/item/513-why-are-so-many-k-points-needed-in-the-transport-direction-in-a-device-calculation
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Why default k_A, k_B, k_C values vary for bulk and for device?