CALYPSO Stucks during generating structure

Paras Patel

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Dec 4, 2024, 11:13:16 PM12/4/24

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Dear CALYPSO developers,

I'm using CALYPSO to predict structure in some specific spacegroup with specific composition, and during run it stuck at initials like "istruct = 2".
I am attaching the input file here, with the CALYPSO.log.

Kindly look into that and suggest any mistake I am making.
The HPC server I am using has 48 core per node and ~180 GB of ram per node.

Thanks/Regards,
Paras

input.dat

CALYPSO.log

296389682

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Dec 4, 2024, 11:13:26 PM12/4/24

to Paras Patel

您的邮件已收到，我会尽快处理！

This is an automatic reply, confirming that your email was received. I will reply as soon as possible. Thank you!

Paras Patel

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Dec 7, 2024, 4:48:55 AM12/7/24

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Anyone with answers?

Pengyue gao

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Dec 7, 2024, 8:02:02 AM12/7/24

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Please, increase the "volume" parameter and use the same number in the "NumberOfFormula" , such as "NumberOfFormula = 4 4".

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