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henriquemiranda / phononwebsite

Visualise lattice vibrations
http://henriquemiranda.github.io/phononwebsite/
BSD 3-Clause "New" or "Revised" License
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some questions with QE if ibrav=0 #20

Open zc994646659 opened 1 year ago

zc994646659 commented 1 year ago

if ibrav =0 ,when i use the scripts, it report that ValueError: Coordinate format (crystal) in input file not known,how to resolve it MoNbB4.txt

henriquemiranda commented 1 year ago

Thank you for reporting this issue. The problem is not due to ibrav==0 but to the way we try to read the type of coordinates in which the atomic positions are specified. Commit https://github.com/henriquemiranda/phononwebsite/commit/bb41b8896531812dffdacb4b87e836ca0b403f1d should fix this issue. Let me know if it works so I can close the issue.

zc994646659 commented 1 year ago

Yes, The (crystal) should become {crystal} If do this, it will be fine. Thank you

------------------ 原始邮件 ------------------ 发件人: "henriquemiranda/phononwebsite" @.>; 发送时间: 2023年2月15日(星期三) 晚上10:49 @.>; @.**@.>; 主题: Re: [henriquemiranda/phononwebsite] some questions with QE if ibrav=0 (Issue #20)

Thank you for reporting this issue. The problem is not due to ibrav==0 but to the way we try to read the type of coordinates in which the atomic positions are specified. Commit bb41b88 should fix this issue. Let me know if it works so I can close the issue.

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