{"action":"created","issue":{"url":"https://api.github.com/repos/qzhu2017/XRD/issues/9","repository_url":"https://api.github.com/repos/qzhu2017/XRD","labels_url":"https://api.github.com/repos/qzhu2017/XRD/issues/9/labels{/name}","comments_url":"https://api.github.com/repos/qzhu2017/XRD/issues/9/comments","events_url":"https://api.github.com/repos/qzhu2017/XRD/issues/9/events","html_url":"https://github.com/qzhu2017/XRD/issues/9","id":546403001,"node_id":"MDU6SXNzdWU1NDY0MDMwMDE=","number":9,"title":"XRD is not consistent with Mercury","user":{"login":"qzhu2017","id":29445366,"node_id":"MDQ6VXNlcjI5NDQ1MzY2","avatar_url":"https://avatars0.githubusercontent.com/u/29445366?v=4","gravatar_id":"","url":"https://api.github.com/users/qzhu2017","html_url":"https://github.com/qzhu2017","followers_url":"https://api.github.com/users/qzhu2017/followers","following_url":"https://api.github.com/users/qzhu2017/following{/other_user}","gists_url":"https://api.github.com/users/qzhu2017/gists{/gist_id}","starred_url":"https://api.github.com/users/qzhu2017/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/qzhu2017/subscriptions","organizations_url":"https://api.github.com/users/qzhu2017/orgs","repos_url":"https://api.github.com/users/qzhu2017/repos","events_url":"https://api.github.com/users/qzhu2017/events{/privacy}","received_events_url":"https://api.github.com/users/qzhu2017/received_events","type":"User","site_admin":false},"labels":[],"state":"open","locked":false,"assignee":null,"assignees":[],"milestone":null,"comments":3,"created_at":"2020-01-07T17:11:23Z","updated_at":"2020-01-08T17:09:20Z","closed_at":null,"author_association":"OWNER","body":"@sayred1 \r\nI tried to use the same file (NaCl.cif) to compute the XRD, and compared it with Mercury. 8971765\r\n\r\nThe results are shown below. Clearly, we have a significant off for the 3rd peak. Could you just focus on that peak and recheck if the intensity is calculated correctly? I am thinking if this is because we missed some correction term or simply because we messed some expression in the current correction terms. \r\n\r\n<img width=\"806\" alt=\"image\" src=\"https://user-images.githubusercontent.com/29445366/71913648-c617ec00-312c-11ea-8acb-64d4599a00a9.png\">\r\n\r\nPlease do this in time. If you are not clear about my concern, please talk to me. We have wasted a lot of time."},"comment":{"url":"https://api.github.com/repos/qzhu2017/XRD/issues/comments/572165696","html_url":"https://github.com/qzhu2017/XRD/issues/9#issuecomment-572165696","issue_url":"https://api.github.com/repos/qzhu2017/XRD/issues/9","id":572165696,"node_id":"MDEyOklzc3VlQ29tbWVudDU3MjE2NTY5Ng==","user":{"login":"qzhu2017","id":29445366,"node_id":"MDQ6VXNlcjI5NDQ1MzY2","avatar_url":"https://avatars0.githubusercontent.com/u/29445366?v=4","gravatar_id":"","url":"https://api.github.com/users/qzhu2017","html_url":"https://github.com/qzhu2017","followers_url":"https://api.github.com/users/qzhu2017/followers","following_url":"https://api.github.com/users/qzhu2017/following{/other_user}","gists_url":"https://api.github.com/users/qzhu2017/gists{/gist_id}","starred_url":"https://api.github.com/users/qzhu2017/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/qzhu2017/subscriptions","organizations_url":"https://api.github.com/users/qzhu2017/orgs","repos_url":"https://api.github.com/users/qzhu2017/repos","events_url":"https://api.github.com/users/qzhu2017/events{/privacy}","received_events_url":"https://api.github.com/users/qzhu2017/received_events","type":"User","site_admin":false},"created_at":"2020-01-08T17:09:19Z","updated_at":"2020-01-08T17:09:19Z","author_association":"OWNER","body":"@sayred1 Okay, I just found a very concise (but very useful) tutorial which clears my concerns regarding the issues appeared in our discussion.\r\n\r\nhttp://prism.mit.edu/xray/introduction%20to%20xrpd%20data%20analysis.pdf\r\n\r\nThe peak shift follows a cosθ behavior, so peak shift might change direction over a large angular range.\r\n\r\n"}}
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