STRU file in dpgen init_bulk #1505
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kaiqi-wang
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I find the same issue : #1487 |
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Dear everyone,
I want to use dpgen init_bulk to relax my strusture by abacus software and produce some perturbed structure. However, I find the STRU file used in relax produce is different from my initial given STRU file. I guess that they have undergone dpdata conversion on the STRU file between the two different file. But it will change my initial setting magnetic on every atom. Has anyone encountered the same problem as me? This transformation changed my initial structure settings and missing some information.
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