24小时热门版块排行榜

返回列表

当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖

fentuo1203

新虫 (初入文坛)

应助: 0 (幼儿园)
金币: 235.5
散金: 16
帖子: 44
在线: 18小时
虫号: 2832932
注册: 2013-11-28
专业: 无机非金属类电介质与电解

[求助] 二水氯化镍MS晶体建模结构是否正确

本人在Findit软件中输出的二水氯化镍晶体（NiCl2.2H2O）CIF文件，导入MS中想进行CASTEP计算，结果失败了，大概意思应该是晶体结构有问题。于是我按照build--crystal--atom的方法手动建模，发现氯原子有两个坐标，而且有些重叠在一起了，不知道这样的情况应该如何处理。下面是晶体结构和错误信息，请各位帮忙看一下，最后附件中有该晶体的CIF文件。

下面是错误原因：
CIF Importer WARN No crystal system (cell setting) present in data block 20755-ICSD.
CIF Importer WARN Data block 20755-ICSD does not contain any connectivity information.
2015/01/30@11:06:37  CIF Importer WARN Quoted string not closed.
2015/01/30@11:06:37  CIF Importer WARN A tag contains too many values.
2015/01/30@11:06:37  CIF Importer WARN A tag contains too many values.
2015/01/30@11:06:37  CIF Importer WARN A tag contains too many values.
2015/01/30@11:06:37  CIF Importer WARN A tag contains too many values.
2015/01/30@11:06:37  CIF Importer WARN A tag contains too many values.
2015/01/30@11:06:37  CIF Importer WARN A tag contains too many values.
2015/01/30@11:06:37  CIF Importer WARN A tag contains too many values.
2015/01/30@11:06:37  CIF Importer WARN A tag contains too many values.
2015/01/30@11:06:37  CIF Importer WARN A tag contains too many values.
2015/01/30@11:06:37  CIF Importer WARN Quoted string not closed.
2015/01/30@11:06:37  CIF Importer WARN A tag contains too many values.
2015/01/30@11:06:37  CIF Importer WARN A tag does not have a value.
2015/01/30@11:06:37  CIF Importer WARN Syntax construction error.
2015/01/30@11:06:37  CIF Importer WARN No crystal system (cell setting) present in data block NickelChlorideDi.
2015/01/30@11:06:37  CIF Importer WARN Data block NickelChlorideDi does not contain any connectivity information.

回复此楼