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标题: 关于Multiwfn加载cif文件报错的问题 [打印本页]

作者
Author: Jacob 时间: 2023-9-7 10:59
标题: 关于Multiwfn加载cif文件报错的问题
各位老师好，我根据《使用Multiwfn计算晶体结构中自由区域的体积、图形化展现自由区域》(http://sobereva.com/617)尝试计算cif文件中的自由区域。当我将自己的THF@EtP4QA-OH.cif文件拖入到Multiwfn中后按下enter，窗口突然关闭，通过命令行得知报错如下：
Loading cell information
Loading information of unique atoms
Number of symmetrically unique atoms: 195
forrtl: severe (59): list-directed I/O syntax error, unit -5, file Internal List-Directed Read
Image             PC             Routine          Line       Source
Multiwfn.exe    00007FF6E84FC10D  Unknown             Unknown  Unknown
Multiwfn.exe    00007FF6E84FB606  Unknown             Unknown  Unknown
Multiwfn.exe    00007FF6E7EDA60C  Unknown             Unknown  Unknown
Multiwfn.exe    00007FF6E7E92A97  Unknown             Unknown  Unknown
Multiwfn.exe    00007FF6E815B150  Unknown             Unknown  Unknown
Multiwfn.exe    00007FF6E8E6047B  Unknown             Unknown  Unknown
Multiwfn.exe    00007FF6E9175CD0  Unknown             Unknown  Unknown
KERNEL32.DLL    00007FFF55527614  Unknown             Unknown  Unknown
ntdll.dll       00007FFF56C226B1  Unknown             Unknown  Unknown

随后我将参考blog中的C60.cif也拖入到Multiwfn中，并没有发生报错。完整的输出如下:
Loading cell information
Loading information of unique atoms
Number of symmetrically unique atoms:    10
Loading symmetry opteration and replicate atoms
Number of symmetry operations:  24
Totally    240 atoms

Loaded D:\Administrator\Desktop\C60.cif successfully!

Cell information
In Bohr:
Cell vector 1,  X= 26.53323  Y= 0.00000  Z= 0.00000  Norm: 26.53323
Cell vector 2,  X= 0.00000  Y= 26.53323  Z= 0.00000  Norm: 26.53323
Cell vector 3,  X= 0.00000  Y= 0.00000  Z= 26.53323  Norm: 26.53323
In Angstrom:
Cell vector 1,  X= 14.04078  Y= 0.00000  Z= 0.00000  Norm: 14.04078
Cell vector 2,  X= 0.00000  Y= 14.04078  Z= 0.00000  Norm: 14.04078
Cell vector 3,  X= 0.00000  Y= 0.00000  Z= 14.04078  Norm: 14.04078
Cell angles:  Alpha=  90.0000  Beta=  90.0000  Gamma=  90.0000 degree
Area between a and b: 197.1435 Angstrom^2
Area between b and c: 197.1435 Angstrom^2
Area between a and c: 197.1435 Angstrom^2
Cell volume:    18679.7175 Bohr^3 (    2768.0486 Angstrom^3 )
Density: 1.72924 g/cm^3 (  1729.244 kg/m^3 )
我想应该是Multiwfn在读取我的cif文件中某些参数时，因为某些问题导致读取不到，所以出现Multiwfn窗口突然关闭。但是通过对比两者cif文件内容，并不清楚是哪里存在问题。希望老师解答！

作者
Author: John_Tao 时间: 2023-9-7 16:48
你这结构里面有无序，要删掉。因为会有原子距离过近的问题。

作者
Author: sobereva 时间: 2023-9-8 00:40
Multiwfn只支持所有原子占有度都为1的情况

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