Guidance for pwscf calculations using calypso

Jagapathi Babu

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Mar 1, 2022, 1:03:47 AM3/1/22

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Dear calypso users, hi everyone, hope you are doing well, I am new to calypso, I m trying to run pwscf calculations for predicting optimized structure, but I am not getting correct results, please help me with this. I am attaching the input and output files. Please find them below.

Thank you and Regards.

Jagapathi Babu Battu

M.Tech (2020-2022)

IIT Kharagpur

input.dat

pw_input

pso_opt_50

pw_input_1

struct.dat

296389682

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Mar 1, 2022, 1:04:01 AM3/1/22

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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!

Pengyue gao

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Mar 1, 2022, 2:04:17 AM3/1/22

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I think your pwscf may not run. Please, check the path of your pwscf software in the "submit.sh" file, so that CALYPSO can call the pwscf software in your computing cluster.

296389682

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Mar 1, 2022, 2:04:25 AM3/1/22

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Jagapathi Babu

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Mar 1, 2022, 2:09:06 AM3/1/22

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It is showing the error "task # 0
from read_cards_pw : error # 1
atomic position info missing"

296389682

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Mar 1, 2022, 2:09:16 AM3/1/22

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Pengyue gao

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Mar 1, 2022, 3:33:54 AM3/1/22

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You can send me your calculation directory including all the files after running calypso to cal...@calypso.cn. We will check it.

296389682

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Mar 1, 2022, 3:34:03 AM3/1/22

to Pengyue gao

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