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Author Topic: the formation energy defect of BaZrS3 perovskite  (Read 9267 times)

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Offline Petr Khomyakov

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Re: the formation energy defect of BaZrS3 perovskite
« Reply #15 on: October 6, 2017, 22:11 »
How do you know that it is not too small?
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Offline bina

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Re: the formation energy defect of BaZrS3 perovskite
« Reply #16 on: October 10, 2017, 15:19 »
because many researchers reported that 4x4 supercell is more than sufficient.
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Offline Jess Wellendorff

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Re: the formation energy defect of BaZrS3 perovskite
« Reply #17 on: October 11, 2017, 07:59 »
Probably better to check for yourself, i.e. see how your computed property converges with supercell size.
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