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Author Topic: Result deviation between with or without geometrical optimization  (Read 3928 times)

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Offline Bikramdeb Chakraborty

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Result deviation between with or without geometrical optimization
« on: December 14, 2020, 19:16 »
Will there be any significant deviation or erroneous result for 'gas molecule adsorption on 2D monolayer (like MoS2) 'with geometrical optimization' and 'without geometrical optimization'?
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Offline mlee

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Re: Result deviation between with or without geometrical optimization
« Reply #1 on: December 15, 2020, 11:21 »
If it is different configuration before and after relaxation, it will give different energy.
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