CRYSTAL几何优化报错求助

wang_

请教下各位老师，使用crystal进行几何优化，未到达最大步数停止，查看输出文件.out显示
REFERENCE GEOMETRY WILL BE CHANGED
ERROR **** NEIGHB **** USE KEYWORD SMALLDIST TO RUN ANYWAY
查看.SCFLOG显示原子距离过近
DISTANCE BETWEEN ATOMS  49  53 TOO SMALL: 0.5657 ANGSTROM
PLEASE CHECK GEOMETRY
使用moldraw查看输出文件，看不出问题，然后通过moldraw转成cif文件在GassView中打开，发现晶胞里面键都断开了，可是打开原始cif没有这种情况，想请教下是因为原始几何结构导致的问题吗，有什么好的解决方法呢
原始cif

几何优化后

wang_

guidofabris 发表于 2024-5-12 23:55
Yes, exactly that.

Sometimes there may be a problem with the symmetrization and it ends up find ...

I uploaded the original cif file, there is no problem with the space group, I just doubt that it has enough space in the unit cell, but the image show that the molecular in unit cell is incomplete.
Sorry to mention it, I have some questions about CRYSTAL, and I have sent to you email(guilherme.fabris@@unesp.br), Could you please have a look at it you have time and I am not sure if you got it or if the system intercepted it as spam.

guidofabris

wang_ 发表于 2024-5-12 04:41
Thank you very much for your answer. Do you mean to re-generate cif file after importing the origi ...

Yes, exactly that.

Sometimes there may be a problem with the symmetrization and it ends up finding another space group and completely changing the structure.

Could you attach the original .cif of the structure so I can take a quick look?

Thank you!

wang_

guidofabris 发表于 2024-5-12 08:09
Usually this happens when some atoms are replicated by the symmetry operators when using the origina ...

Thank you very much for your answer. Do you mean to re-generate cif file after importing the original cif file into FINDSYMM? After I carried out this operation, I found that it seemed strange to open in Jmol, perhaps because I was not familiar with it.

guidofabris

Usually this happens when some atoms are replicated by the symmetry operators when using the original experimental CIF.

One way to deal with this is getting the original CIF file in the FINDSYMM website, and use the internal coordinates that he gives.

In my experience this solves this problem in almost all cases that i had dealt.