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Author Topic: Unit Cell size  (Read 4552 times)

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Offline Nayab Shiraz

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Unit Cell size
« on: July 1, 2020, 23:36 »
How to select the size of unit cell? I assume enough vacuum around the actual structure is needed. If my results change with change in size of unit cell, do I need to keep increasing the lattice parameters for convergence?
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Offline mlee

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Re: Unit Cell size
« Reply #1 on: July 3, 2020, 08:18 »
If you need to confirm the vacuum size around the actual structure, you can analyze the HatreeDifferencePotential or ElectrostaticDifferencePotential to see the convergence. 
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Offline Nayab Shiraz

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Re: Unit Cell size
« Reply #2 on: July 4, 2020, 20:41 »
Thank you so much. Do you mean that these quantities should not change with further increase in size?
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Offline mlee

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Re: Unit Cell size
« Reply #3 on: July 6, 2020, 06:55 »
You will see the convergence (constant) near the boundary through the HartreeDifferencePotential or ElectrostaticDifferencePotential analysis if it has proper vacuum length.
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